2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C18H16N4O3S2 — CID 4968677

IUPAC2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nc2ccccc21
InChIInChI=1S/C18H16N4O3S2/c1-3-22-11-7-5-4-6-10(11)19-18(22)26-8-12-20-15(23)13-9(2)14(17(24)25)27-16(13)21-12/h4-7H,3,8H2,1-2H3,(H,24,25)(H,20,21,23)
InChIKeyYRNQZHJQWKITFV-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.65
Rot. Bonds5

About 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 4968677) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID4968677
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nc2ccccc21
InChIInChI=1S/C18H16N4O3S2/c1-3-22-11-7-5-4-6-10(11)19-18(22)26-8-12-20-15(23)13-9(2)14(17(24)25)27-16(13)21-12/h4-7H,3,8H2,1-2H3,(H,24,25)(H,20,21,23)
InChIKeyYRNQZHJQWKITFV-UHFFFAOYSA-N
XLogP3.65
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2085755
ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999022
CID 2999963
CID 2999963
ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905146
ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905147
ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905387
2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50908380
2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50908382
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-D]pyrimidin-4(3H)-one
CID 1034361
Ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 4845382
2-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-5,6-dimethyl-3-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 1076155
Ethyl 2-(2-benzimidazol-2-ylthioacetylamino)-6-methyl-4,5,6,7-tetrahydrothioph eno[2,3-c]pyridine-3-carboxylate
CID 1071314

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 4968677) is 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nc2ccccc21.
What is the InChIKey of 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YRNQZHJQWKITFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-3-22-11-7-5-4-6-10(11)19-18(22)26-8-12-20-15(23)13-9(2)14(17(24)25)27-16(13)21-12/h4-7H,3,8H2,1-2H3,(H,24,25)(H,20,21,23).
What are the key properties of 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 400.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 4968677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).